REMARK Name = BDB008205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 0.454 0.468 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.668 0.419 -0.392 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.375 0.899 -0.492 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.014 0.983 -1.435 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.070 -0.124 0.643 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 2.629 0.730 -1.592 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 3.842 -0.104 -1.355 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.381 0.180 -0.545 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.856 -1.481 -1.533 0.00 0.00 +0.216 C ATOM 10 O LIG 1 2.945 -2.115 -2.058 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 5.130 -2.139 -0.997 0.00 0.00 +0.069 C ATOM 12 C LIG 1 6.354 -1.643 -1.764 0.00 0.00 +0.017 C ATOM 13 C LIG 1 5.038 -3.663 -1.074 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 15 ATOM 14 C LIG 1 3.716 2.689 -0.235 0.00 0.00 +0.006 C ATOM 15 C LIG 1 3.034 2.232 -1.526 0.00 0.00 +0.032 C ENDBRANCH 6 15 BRANCH 6 16 ATOM 16 C LIG 1 1.995 0.382 -2.978 0.00 0.00 +0.032 C ATOM 17 C LIG 1 1.284 1.502 -3.739 0.00 0.00 +0.006 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.370 -0.733 -0.186 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -2.038 -1.552 0.699 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -1.643 -1.589 1.631 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -1.386 -0.892 -1.408 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.768 -2.770 0.290 0.00 0.00 +0.110 C ATOM 23 C LIG 1 -3.854 -2.533 -0.770 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -5.029 -1.919 -0.010 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -4.866 -2.353 1.444 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -3.631 -3.248 1.474 0.00 0.00 +0.035 C BRANCH 22 27 ATOM 27 C LIG 1 -1.750 -3.869 -0.110 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -1.461 -4.823 0.607 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -1.116 -3.684 -1.307 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -0.328 -4.285 -1.512 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 -1.116 -2.761 -1.746 0.00 0.00 +0.145 HD ENDBRANCH 22 27 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -1.640 1.562 0.793 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 -0.984 2.734 1.531 0.00 0.00 +0.023 C BRANCH 33 34 ATOM 34 C LIG 1 -1.984 3.819 1.933 0.00 0.00 +0.115 C BRANCH 34 35 ATOM 35 N LIG 1 -2.811 3.365 3.044 0.00 0.00 -0.356 N ATOM 36 H LIG 1 -3.352 2.538 2.824 0.00 0.00 +0.162 HD BRANCH 35 37 ATOM 37 C LIG 1 -3.548 4.253 3.754 0.00 0.00 +0.188 C ATOM 38 N LIG 1 -3.516 5.525 3.612 0.00 0.00 -0.269 NA ATOM 39 H LIG 1 -4.176 5.963 4.255 0.00 0.00 +0.190 HD BRANCH 37 40 ATOM 40 N LIG 1 -4.322 3.623 4.660 0.00 0.00 -0.370 N ATOM 41 H LIG 1 -4.690 4.230 5.381 0.00 0.00 +0.159 HD ATOM 42 H LIG 1 -3.845 2.831 5.080 0.00 0.00 +0.159 HD ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 15